Paper detail

Active- and transfer-learning applied to microscale-macroscale coupling to simulate viscoelastic flows

Active- and transfer-learning are applied to polymer flows for the multiscale discovery of effective constitutive approximations required in viscoelastic flow simulation. The result is macroscopic rheology directly connected to a microstructural model. Micro and macroscale simulations are adaptively coupled by means of Gaussian process regression to run the expensive microscale computations only as necessary. This active-learning guided multiscale method can automatically detect the inaccuracy of the learned constitutive closure and initiate simulations at new sampling points informed by proper acquisition functions, leading to an autonomic microscale-macroscale coupled system. Also, we develop a new dissipative particle dynamics model with the range of interaction cutoff between particles allowed to vary with the local strain-rate invariant, which is able to capture both the shear-thinning viscosity and the normal stress difference functions consistent with rheological experiments for aqueous polyacrylamide solutions. Our numerical experiments demonstrate the effectiveness of using active- and transfer-learning schemes to on-the-fly couple a spectral element solver and a mesoscopic particle-based simulator, and verify that the microscale-macroscale coupled model with effective constitutive closure learned from microscopic dynamics can outperform empirical constitutive models compared to experimental observations. The effective closure learned in a channel simulation is then transferred directly to the flow past a circular cylinder, where the results show that only two additional microscopic simulations are required to achieve a satisfactory constitutive model to once again close the continuum equations. This new paradigm of active- and transfer-learning for multiscale modeling is readily applicable to other microscale-macroscale coupled simulations of complex fluids and other materials.